Chemical ID: 7036203

CCOc1cc(ccc1OCCC(C)C)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3ccc(cc3)OC
Chemical ID:
7036203
Name [?]:
1-(3-dimethylaminopropyl)-5-(3-ethoxy-4-isopentyloxy-phenyl)-3-hydroxy-4-(4-methoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cc(ccc1OCCC(C)C)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3ccc(cc3)OC
InChi [?]:
InChI=1/C30H40N2O6/c1-7-37-25-19-22(11-14-24(25)38-18-15-20(2)3)27-26(28(33)21-9-12-23(36-6)13-10-21)29(34)30(35)32(27)17-8-16-31(4)5/h9-14,19-20,27,34H,7-8,15-18H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,14,15,26,27,38,2,23,32,36,7,33,35,8,12,24,22,11,5,13,31,6,34,9,4,17,16,29,18,19,25,21,30,28,20,37,3,10/E:(2,3)(4,5)(9,10)(12,13)/rA:38cCCOCCCCCCOCCCCCCCCCONCCCNCCOCOCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s13;s6;s16;d17;s18;d19;s16s19;s21;s22;s23;s24;s25;s25;s18;s17;d29;s29;s31;d32;s33;d34;d31s35;s34;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C30H40N2O6
All Atoms:78
Heavy Atoms:38
Chiral Atoms:1
ZAP Information [?]
Total:12.0025
Area:834.595
Solvation:-8.86237
Coulombic:-69.5167
Bond Count [?]
All:40
Single:31
Double:9
Rotors:14
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:524.648
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:5.17
LogP (Chemaxon):0.5

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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